#!/bin/bash
# "in.si" --> "lammps_infile = in.si" in cryspy.in
# "out.si" --> "lammps_outfile = out.si" in cryspy.in
lammps_root=/path/to/lammps
$lammps_root/src/lmp_serial -in ./in.si -log ./out.si -screen none

sed -i -e '3 s/^.*$/done/' stat_job

